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10
An Indexed Bibliography of Genetic Algorithms in Power Engineering
, 1995
"... s: Jan. 1992  Dec. 1994 ffl CTI: Current Technology Index Jan./Feb. 1993  Jan./Feb. 1994 ffl DAI: Dissertation Abstracts International: Vol. 53 No. 1  Vol. 55 No. 4 (1994) ffl EEA: Electrical & Electronics Abstracts: Jan. 1991  Dec. 1994 ffl P: Index to Scientific & Technical Proceedings: Ja ..."
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Cited by 73 (8 self)
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s: Jan. 1992  Dec. 1994 ffl CTI: Current Technology Index Jan./Feb. 1993  Jan./Feb. 1994 ffl DAI: Dissertation Abstracts International: Vol. 53 No. 1  Vol. 55 No. 4 (1994) ffl EEA: Electrical & Electronics Abstracts: Jan. 1991  Dec. 1994 ffl P: Index to Scientific & Technical Proceedings: Jan. 1986  Feb. 1995 (except Nov. 1994) ffl EI A: The Engineering Index Annual: 1987  1992 ffl EI M: The Engineering Index Monthly: Jan. 1993  Dec. 1994 The following GA researchers have already kindly supplied their complete autobibliographies and/or proofread references to their papers: Dan Adler, Patrick Argos, Jarmo T. Alander, James E. Baker, Wolfgang Banzhaf, Ralf Bruns, I. L. Bukatova, Thomas Back, Yuval Davidor, Dipankar Dasgupta, Marco Dorigo, Bogdan Filipic, Terence C. Fogarty, David B. Fogel, Toshio Fukuda, Hugo de Garis, Robert C. Glen, David E. Goldberg, Martina GorgesSchleuter, Jeffrey Horn, Aristides T. Hatjimihail, Mark J. Jakiela, Richard S. Judson, Akihiko Konaga...
The inverse problems for some topological indices in combinatorial chemistry
 J. Comput. Biol
"... In the original paper, Goldman et al. (2000) launched the study of the inverse problems in combinatorial chemistry, which is closely related to the design of combinatorial libraries for drug discovery. Following their ideas, we investigate four other topological indices, i.e., the sindex, the cind ..."
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Cited by 16 (0 self)
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In the original paper, Goldman et al. (2000) launched the study of the inverse problems in combinatorial chemistry, which is closely related to the design of combinatorial libraries for drug discovery. Following their ideas, we investigate four other topological indices, i.e., the sindex, the cindex, the Zindex, and the M1index, with a special emphasis on the sindex. Like the Wiener index, these four indices are very popular in combinatorial chemistry and re � ect many chemical and physical properties. We give algorithmic and analytical solutions for the inverse problems of the four indices. We also show that the SUBTREEVALUE reconstruction problem for the sindex is NPhard. Key words: algorithms, drug discovery, index, Zindex, and M1index. 1.
MOLecular Structure GENeration with MOLGEN, new features and future developments
 Fresenius J. Anal. Chem
, 1997
"... MOLGEN is a computer program system which is designed for generating molecular graphs fast, redundancy free and exhaustively. In the present paper we describe its basic features, new features of the current release MOLGEN 3.5, and future developments which provide considerable improvements and ex ..."
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Cited by 6 (4 self)
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MOLGEN is a computer program system which is designed for generating molecular graphs fast, redundancy free and exhaustively. In the present paper we describe its basic features, new features of the current release MOLGEN 3.5, and future developments which provide considerable improvements and extensions. 1 Introduction MOLGEN [17] is a generator for molecular graphs (=connectivity isomers or constitutional formulae) allowing to generate all isomers that correspond to a given molecular formula and (optional) further conditions like prescribed and forbidden substructures, ring sizes etc. The input consists of ffl the empirical formula, together with ffl an optional list of macroatoms, which means prescribed substructures that must not overlap, ffl an optional goodlist, that consists of prescribed substructures which may overlap, ffl an optional badlist, containing forbidden substructures, ffl an optional interval for the minimal and maximal size of rings, ffl an optional num...
Combinatorial Library Design Using a Multiobjective Genetic Algorithm
 Journal of Chemical Information and Computer Sciences
, 2002
"... INTRODUCTION The development of combinatorial chemistry techniques during the past decade has revolutionized the processes involved in the discovery of novel bioactive compounds in the pharmaceutical and agrochemical industries. 1,2 Initially the focus in combinatorial library design was on selec ..."
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Cited by 6 (1 self)
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INTRODUCTION The development of combinatorial chemistry techniques during the past decade has revolutionized the processes involved in the discovery of novel bioactive compounds in the pharmaceutical and agrochemical industries. 1,2 Initially the focus in combinatorial library design was on selecting diverse sets of compounds on the assumption that maximizing diversity would result in a broad coverage of bioactivity space 3 and hence would maximize the chances of finding hits. However, early results from combinatorial libraries were disappointing 4,5 with libraries either failing to deliver the improved hit rates that were expected or resulting in hits that did not have "druglike" characteristics. Thus, it is now evident that diversity alone is an insufficient criterion for library design and other factors should also be taken into account. For example, the physicochemical properties of the molecules that determine effects such as ADME 6 are important as well as other factors
Building–Block Computation of the Ivanciuc–Balaban Indices for the Virtual Screening
 of Combinatorial Libraries, Internet
"... Motivation. The discovery of drug leads is significantly accelerated by in silico screening of molecular libraries, that starts from a collection of chemical compounds with a high structural diversity and selects molecules according to their similarity toward specific collections of active compounds ..."
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Cited by 3 (1 self)
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Motivation. The discovery of drug leads is significantly accelerated by in silico screening of molecular libraries, that starts from a collection of chemical compounds with a high structural diversity and selects molecules according to their similarity toward specific collections of active compounds. In this process, the molecular similarity/diversity and the drug–like character are characterized with structural descriptors, such as structure keys, fingerprints, graph invariants and various topological indices computed from atomic connectivity or molecular matrices. Method. In this paper we present an efficient algorithm for the computation of the Ivanciuc–Balaban (IB) structural descriptors for large combinatorial libraries using only molecular graph descriptors of the building blocks. The procedure is developed for vertex – and edge–weighted molecular graphs representing organic
Design and Prioritization of Plates for HighThroughput Screening
 J. Chem. Inf. Comput. Sci. 2001
"... A general algorithm for the prioritization and selection of plates for highthroughput screening is presented. The method uses a simulated annealing algorithm to search through the space of plate combinations for the one that maximizes some userdefined objective function. The algorithm is robust an ..."
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Cited by 1 (0 self)
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A general algorithm for the prioritization and selection of plates for highthroughput screening is presented. The method uses a simulated annealing algorithm to search through the space of plate combinations for the one that maximizes some userdefined objective function. The algorithm is robust and convergent, and permits the simultaneous optimization of multiple design objectives, including molecular diversity, similarity to known actives, predicted activity or binding affinity, and many others. It is shown that the arrangement of compounds among the plates may have important consequences on the ability to design a welltargeted and costeffective experiment. To that end, two simple and effective schemes for the construction of homogeneous and heterogeneous plates are outlined, using a novel similarity sorting algorithm based on onedimensional nonlinear mapping. I.
The Entrance of Informatics into Combinatorial Chemistry
, 2004
"... Combinatorial chemistry has risen to prominence as the pharmaceutical development strategy of choice in less than twenty years. In that time the combinatorial library has emerged as a central artifact. Libraries grew from random collections of a hundred molecules into immense arrays of hundreds of t ..."
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Combinatorial chemistry has risen to prominence as the pharmaceutical development strategy of choice in less than twenty years. In that time the combinatorial library has emerged as a central artifact. Libraries grew from random collections of a hundred molecules into immense arrays of hundreds of thousands of molecules. The definition of a “good ” library has changed, from a large, maximally diverse set of compounds to a small set of diverse, “druglike ” molecules. The process of screening libraries to find new lead compounds now includes virtual screening, in an effort to reduce the workload and speed up the movement of a lead into the clinical testing phase of development. The success of all these aspects of the drug discovery enterprise has relied heavily on informatics techniques to index, archive, search and retrieve library data, and design, construct, analyze,
kernel methodology for the inverseQSAR problem
, 2009
"... A constructive approach for discovering new drug leads: Using a ..."
Mathematical Simulations in Combinatorial Chemistry
, 1996
"... A novel technique for chemical synthesis in drug research is combinatorial chemistry, where usually a set of buildingblock molecules is attached to a core structure in all the combinatorially possible ways. The resulting set of compounds (called a library) can then be systematically screened for a ..."
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A novel technique for chemical synthesis in drug research is combinatorial chemistry, where usually a set of buildingblock molecules is attached to a core structure in all the combinatorially possible ways. The resulting set of compounds (called a library) can then be systematically screened for a desired biological activity. In this paper we discuss ways and limits of a mathematical simulation of this procedure. At first, two methods for selecting the buildingblocks from a given structure pool are presented with the objective to obtain only dissilimar library entries. Next an algorithm is described for the exhaustive and redundancyfree generation of a combinatorial library, illustrated by a singlestep and a multicomponent reaction. Finally equations for the enumeration of the library sizes are derived and the limits of the virtual combinatorial chemistry, i.e. purely in computer and without experiment, are discussed. 1